MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02990255

Type: Neutral
Formula: C₁₉H₂₂BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C(C)C)c(O)c(c1)C(C)C

InChI:

InChI=1/C19H22BrNO2/c1-11(2)15-9-13(10-16(12(3)4)18(15)22)21-19(23)14-7-5-6-8-17(14)20/h5-12,22H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4977 kcal/mol

Physical Properties
Molecular Weight: 376.294 g/mol	logS: -6.46513	SlogP: 5.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0896172	Sterimol/B1: 2.53563	Sterimol/B2: 2.84566	Sterimol/B3: 4.79986
Sterimol/B4: 8.78255	Sterimol/L: 14.7716

Surface and Volume Properties
Accessible surface: 602.879	Positive charged surface: 345.999	Negative charged surface: 256.88	Volume: 336.75
Hydrophobic surface: 465.648	Hydrophilic surface: 137.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.